1-methyl-4-(4-methylcyclohexyl)benzene;1-methyl-4-(4-methylcyclohexyl)cyclohexane;methyl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene

C63H102O2 — CID 159746470

IUPAC1-methyl-4-(4-methylcyclohexyl)benzene;1-methyl-4-(4-methylcyclohexyl)cyclohexane;methyl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
SMILESCC1CCC(C2CCC(C)CC2)CC1.COC(=O)C1CCC(C2CCC(C)CC2)CC1.Cc1ccc(C2CCC(C)CC2)cc1.Cc1ccc(C2CCC(C3CCC(C)CC3)CC2)cc1
InChIInChI=1S/C20H30.C15H26O2.C14H26.C14H20/c1-15-3-7-17(8-4-15)19-11-13-20(14-12-19)18-9-5-16(2)6-10-18;1-11-3-5-12(6-4-11)13-7-9-14(10-8-13)15(16)17-2;2*1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14/h3-4,7-8,16,18-20H,5-6,9-14H2,1-2H3;11-14H,3-10H2,1-2H3;11-14H,3-10H2,1-2H3;3-4,7-8,12,14H,5-6,9-10H2,1-2H3
InChIKeyNDCFSRZPTCKNTF-UHFFFAOYSA-N
MW891.51 g/mol
LogP18.81
Rot. Bonds6

About 1-methyl-4-(4-methylcyclohexyl)benzene;1-methyl-4-(4-methylcyclohexyl)cyclohexane;methyl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene

1-methyl-4-(4-methylcyclohexyl)benzene;1-methyl-4-(4-methylcyclohexyl)cyclohexane;methyl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene (PubChem CID 159746470) has the molecular formula C63H102O2 and a molecular weight of 891.51 g/mol. Its IUPAC name is 1-methyl-4-(4-methylcyclohexyl)benzene;1-methyl-4-(4-methylcyclohexyl)cyclohexane;methyl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene.

Molecular Properties

Compound Name1-methyl-4-(4-methylcyclohexyl)benzene;1-methyl-4-(4-methylcyclohexyl)cyclohexane;methyl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
PubChem CID159746470
Molecular FormulaC63H102O2
Molecular Weight891.51 g/mol
Exact Mass890.79
IUPAC Name1-methyl-4-(4-methylcyclohexyl)benzene;1-methyl-4-(4-methylcyclohexyl)cyclohexane;methyl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
SMILESCC1CCC(C2CCC(C)CC2)CC1.COC(=O)C1CCC(C2CCC(C)CC2)CC1.Cc1ccc(C2CCC(C)CC2)cc1.Cc1ccc(C2CCC(C3CCC(C)CC3)CC2)cc1
InChIInChI=1S/C20H30.C15H26O2.C14H26.C14H20/c1-15-3-7-17(8-4-15)19-11-13-20(14-12-19)18-9-5-16(2)6-10-18;1-11-3-5-12(6-4-11)13-7-9-14(10-8-13)15(16)17-2;2*1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14/h3-4,7-8,16,18-20H,5-6,9-14H2,1-2H3;11-14H,3-10H2,1-2H3;11-14H,3-10H2,1-2H3;3-4,7-8,12,14H,5-6,9-10H2,1-2H3
InChIKeyNDCFSRZPTCKNTF-UHFFFAOYSA-N
XLogP18.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.51
LogP ≤ 518.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-methyl-4-(4-methylcyclohexyl)benzene;1-methyl-4-(4-methylcyclohexyl)cyclohexane;methyl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4-methylcyclohexyl)benzene;1-methyl-4-(4-methylcyclohexyl)cyclohexane;methyl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene?
The IUPAC name of 1-methyl-4-(4-methylcyclohexyl)benzene;1-methyl-4-(4-methylcyclohexyl)cyclohexane;methyl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene (CID 159746470) is 1-methyl-4-(4-methylcyclohexyl)benzene;1-methyl-4-(4-methylcyclohexyl)cyclohexane;methyl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene.
What is the SMILES notation for 1-methyl-4-(4-methylcyclohexyl)benzene;1-methyl-4-(4-methylcyclohexyl)cyclohexane;methyl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene?
The canonical SMILES for 1-methyl-4-(4-methylcyclohexyl)benzene;1-methyl-4-(4-methylcyclohexyl)cyclohexane;methyl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene is CC1CCC(C2CCC(C)CC2)CC1.COC(=O)C1CCC(C2CCC(C)CC2)CC1.Cc1ccc(C2CCC(C)CC2)cc1.Cc1ccc(C2CCC(C3CCC(C)CC3)CC2)cc1.
What is the InChIKey of 1-methyl-4-(4-methylcyclohexyl)benzene;1-methyl-4-(4-methylcyclohexyl)cyclohexane;methyl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene?
The InChIKey is NDCFSRZPTCKNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30.C15H26O2.C14H26.C14H20/c1-15-3-7-17(8-4-15)19-11-13-20(14-12-19)18-9-5-16(2)6-10-18;1-11-3-5-12(6-4-11)13-7-9-14(10-8-13)15(16)17-2;2*1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14/h3-4,7-8,16,18-20H,5-6,9-14H2,1-2H3;11-14H,3-10H2,1-2H3;11-14H,3-10H2,1-2H3;3-4,7-8,12,14H,5-6,9-10H2,1-2H3.
What are the key properties of 1-methyl-4-(4-methylcyclohexyl)benzene;1-methyl-4-(4-methylcyclohexyl)cyclohexane;methyl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene?
1-methyl-4-(4-methylcyclohexyl)benzene;1-methyl-4-(4-methylcyclohexyl)cyclohexane;methyl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene has a molecular weight of 891.51 g/mol, XLogP of 18.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4-methylcyclohexyl)benzene;1-methyl-4-(4-methylcyclohexyl)cyclohexane;methyl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene is sourced from PubChem (CID 159746470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).